GENERAL INFO

Title: 000259341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br2N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.792532580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1253 0.0004 0.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2531 -138.0124 -132.5999 -0.0165 -0.0087 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -748.792532578 Eh
Zero-point correction 0.182755 Eh
Thermal correction to Energy 0.198762 Eh
Thermal correction to Enthalpy 0.199706 Eh
Thermal correction to Gibbs Free Energy 0.134910 Eh
Sum of electronic and zero-point Energies -748.609777 Eh
Sum of electronic and thermal Energies -748.593770 Eh
Sum of electronic and thermal Enthalpies -748.592826 Eh
Sum of electronic and thermal Free Energies -748.657623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1253 0.0004 0.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2531 -137.7548 -132.5999 -0.0001 -0.0134 0.0015

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